ChemSpider 2D Image | asperuloide A | C27H38O13

asperuloide A

  • Molecular FormulaC27H38O13
  • Average mass570.583 Da
  • Monoisotopic mass570.231262 Da
  • ChemSpider ID9247033

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,4aS,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-7-méthyl-6-({[(4S,4aS,7S,7aR)-7-méthyl-1-oxooctahydrocyclopenta[c]pyran-4-yl]carbonyl}oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de m éthyle [French] [ACD/IUPAC Name]
asperuloide A
Cyclopenta[c]pyran-4-carboxylic acid, octahydro-7-methyl-1-oxo-, (1S,4aS,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4-(methoxycarbonyl)-7-methylcyclopenta[c]pyran-6-yl ester, (4S, 4aS,7S,7aR)- [ACD/Index Name]
Methyl (1S,4aS,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-7-methyl-6-({[(4S,4aS,7S,7aR)-7-methyl-1-oxooctahydrocyclopenta[c]pyran-4-yl]carbonyl}oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat e [ACD/IUPAC Name]
Methyl-(1S,4aS,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-7-methyl-6-({[(4S,4aS,7S,7aR)-7-methyl-1-oxooctahydrocyclopenta[c]pyran-4-yl]carbonyl}oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 756.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.7±6.0 kJ/mol
Flash Point: 247.5±26.4 °C
Index of Refraction: 1.591
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.71
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.71
Polar Surface Area: 188 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 394.0±5.0 cm3

Click to predict properties on the Chemicalize site


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